Journal of Applied Crystallography

Volume 35, Part 3 (June 2002)

computer programs

J. Appl. Cryst. (2002). 35, 371-373 [ doi:10.1107/S0021889802003230 ]

WinXPRO: a program for calculating crystal and molecular properties using multipole parameters of the electron density

A. Stash and V. Tsirelson

Abstract: The computer program WinXPRO enables the calculation of crystal and molecular properties using the multipole parameters of the electron density. The list of properties includes the electron density and its topological and electric field characteristics, the local kinetic and potential energies, the electron localization function, and the effective crystal potential. WinXPRO works under the Windows operating system and can utilize any existing graphics program to display output.

Keywords: multipole parameters; electron density distribution; charge density distribution; effective crystal potential; computer programs.